[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate

C18H19BrO3S — CID 124776598

IUPAC[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@@H]1C[C@H]2[C@H]3[C@H]4CC[C@H]5[C@H]4[C@H]2[C@H]1[C@H]53)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3S/c19-8-1-3-9(4-2-8)23(20,21)22-13-7-12-15-10-5-6-11-14(10)17(12)18(13)16(11)15/h1-4,10-18H,5-7H2/t10-,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1
InChIKeyBGHXOCMILMODDG-OWZBLRGUSA-N
MW395.32 g/mol
LogP3.69
Rot. Bonds3

About [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate

[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate (PubChem CID 124776598) has the molecular formula C18H19BrO3S and a molecular weight of 395.32 g/mol. Its IUPAC name is [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate.

Molecular Properties

Compound Name[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate
PubChem CID124776598
Molecular FormulaC18H19BrO3S
Molecular Weight395.32 g/mol
Exact Mass394.02
IUPAC Name[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate
SMILESO=S(=O)(O[C@@H]1C[C@H]2[C@H]3[C@H]4CC[C@H]5[C@H]4[C@H]2[C@H]1[C@H]53)c1ccc(Br)cc1
InChIInChI=1S/C18H19BrO3S/c19-8-1-3-9(4-2-8)23(20,21)22-13-7-12-15-10-5-6-11-14(10)17(12)18(13)16(11)15/h1-4,10-18H,5-7H2/t10-,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1
InChIKeyBGHXOCMILMODDG-OWZBLRGUSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate with MolForge

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Related Compounds

5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl 4-bromobenzenesulfonate
CID 90487283
[(1S,2R,5S)-2-bicyclo[3.2.0]heptanyl] 4-bromobenzenesulfonate
CID 98626241
4-pentacyclo[5.4.0.02,6.03,11.08,10]undecanyl 4-methylbenzenesulfonate
CID 117069448
[(1S,2S,3S,5S,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163780
[(1S,2S,3R,5R,6S)-3-tricyclo[4.2.0.02,5]octanyl] 4-methylbenzenesulfonate
CID 98163781
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 4-bromobenzenesulfonate;hydrochloride
CID 2728860
[(4R,9S)-9-(4-methylphenyl)sulfonyloxy-4-hexacyclo[8.5.1.02,6.03,14.07,16.011,15]hexadec-12-enyl] 4-methylbenzenesulfonate
CID 12536934
[(2S)-9-oxabicyclo[4.2.1]nonan-2-yl] 4-bromobenzenesulfonate
CID 90487066
chloro 4-bromobenzenesulfonate
CID 118528589
(2-methylcyclopentyl) 4-methylbenzenesulfonate
CID 12768473
[(1R,2S,4R,5S)-3-oxatricyclo[3.2.1.02,4]octan-8-yl] 4-methylbenzenesulfonate
CID 13072832
(7-cyano-2-bicyclo[2.2.1]heptanyl) 4-methylbenzenesulfonate
CID 562850

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate?
The IUPAC name of [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate (CID 124776598) is [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate.
What is the SMILES notation for [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate?
The canonical SMILES for [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate is O=S(=O)(O[C@@H]1C[C@H]2[C@H]3[C@H]4CC[C@H]5[C@H]4[C@H]2[C@H]1[C@H]53)c1ccc(Br)cc1.
What is the InChIKey of [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate?
The InChIKey is BGHXOCMILMODDG-OWZBLRGUSA-N. The full InChI is InChI=1S/C18H19BrO3S/c19-8-1-3-9(4-2-8)23(20,21)22-13-7-12-15-10-5-6-11-14(10)17(12)18(13)16(11)15/h1-4,10-18H,5-7H2/t10-,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1.
What are the key properties of [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate?
[(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate has a molecular weight of 395.32 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3S,4R,5R,7S,8R,9R,10S)-5-pentacyclo[6.4.0.02,10.03,7.04,9]dodecanyl] 4-bromobenzenesulfonate is sourced from PubChem (CID 124776598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).